CID 3071360

1,3,5-triazine-2,4-diamine, 6-(4-(2h-1-benzothiopyran-3-ylmethyl)-1-piperazinyl)-n,n'-di-2-propenyl-

Structural Information

Molecular Formula
C23H29N7S
SMILES
C=CCNC1=NC(=NC(=N1)N2CCN(CC2)CC3=CC4=CC=CC=C4SC3)NCC=C
InChI
InChI=1S/C23H29N7S/c1-3-9-24-21-26-22(25-10-4-2)28-23(27-21)30-13-11-29(12-14-30)16-18-15-19-7-5-6-8-20(19)31-17-18/h3-8,15H,1-2,9-14,16-17H2,(H2,24,25,26,27,28)
InChIKey
UNPBSKYSYFCXIW-UHFFFAOYSA-N
Compound name
2-N,4-N-bis(prop-2-enyl)-6-[4-(2H-thiochromen-3-ylmethyl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.22052 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.22780 203.8
[M+Na]+ 458.20974 208.3
[M-H]- 434.21324 205.7
[M+NH4]+ 453.25434 207.0
[M+K]+ 474.18368 198.1
[M+H-H2O]+ 418.21778 190.9
[M+HCOO]- 480.21872 211.4
[M+CH3COO]- 494.23437 208.6
[M+Na-2H]- 456.19519 205.7
[M]+ 435.21997 200.0
[M]- 435.22107 200.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.